
 CHEMBL568693

 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.3867    2.3654   -0.7369 C   0  0  0  0  0
   -1.9129    2.3677   -0.9232 C   0  0  0  0  0
   -2.6095    1.6463    0.1407 N   0  0  0  0  0
   -2.7400    0.2001   -0.0750 C   0  0  0  0  0
   -1.6974   -0.5305   -0.9406 C   0  0  0  0  0
   -0.2664   -0.2150   -0.6295 C   0  0  0  0  0
    0.2405    1.0293   -0.5840 C   0  0  0  0  0
    1.6902    0.8497   -0.3455 C   0  0  0  0  0
    2.5316    1.7290   -0.3788 O   0  0  0  0  0
    1.8953   -0.5020   -0.1381 N   0  0  0  0  0
    0.7048   -1.1956   -0.4246 N   0  0  0  0  0
    0.4937   -2.4004    0.3902 C   0  0  0  0  0
    1.2317   -3.5782   -0.2055 C   0  0  0  0  0
    0.8909   -4.0521   -1.4823 C   0  0  0  0  0
    1.5471   -5.1550   -2.0291 C   0  0  0  0  0
    2.5504   -5.7966   -1.3062 C   0  0  0  0  0
    2.9004   -5.3343   -0.0385 C   0  0  0  0  0
    2.2450   -4.2304    0.5110 C   0  0  0  0  0
   -0.1461    2.9620    0.1529 H   0  0  0  0  0
    0.0673    2.8810   -1.5917 H   0  0  0  0  0
   -2.2404    3.4143   -0.8877 H   0  0  0  0  0
   -2.2012    2.0039   -1.9167 H   0  0  0  0  0
   -3.5379    2.0438    0.2827 H   0  0  0  0  0
   -3.7230    0.0124   -0.5258 H   0  0  0  0  0
   -2.7670   -0.2727    0.9142 H   0  0  0  0  0
   -1.8880   -1.6064   -0.8645 H   0  0  0  0  0
   -1.8730   -0.2939   -1.9987 H   0  0  0  0  0
    2.7952   -0.9265   -0.3278 H   0  0  0  0  0
   -0.5664   -2.6692    0.4564 H   0  0  0  0  0
    0.8211   -2.2159    1.4219 H   0  0  0  0  0
    0.1129   -3.5547   -2.0580 H   0  0  0  0  0
    1.2760   -5.5118   -3.0193 H   0  0  0  0  0
    3.0611   -6.6564   -1.7320 H   0  0  0  0  0
    3.6844   -5.8358    0.5232 H   0  0  0  0  0
    2.5305   -3.8855    1.5023 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL568693

>  <PubChem CID>
45484701

>  <Formula>
C14H17N3O

>  <Molecular Weight>
243.310000

>  <IUPAC Name>
1-benzyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CNCCC2=C1C(=O)NN2CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CNCCC2=C1C(=O)NN2CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C14H17N3O/c18-14-12-6-8-15-9-7-13(12)17(16-14)10-11-4-2-1-3-5-11/h1-5,15H,6-10H2,(H,16,18)

>  <InChI Key>
AQEVTTPQORHLEG-UHFFFAOYSA-N

